MMsINC Database Search


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MMsINC code: MMs02342746

Type: Ionized
Formula: C₁₀H₂₄NO+

SMILES:

OC(C[NH2+]C(CCC)CCC)C

InChI:

InChI=1/C10H23NO/c1-4-6-10(7-5-2)11-8-9(3)12/h9-12H,4-8H2,1-3H3/p+1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.6345 kcal/mol

Physical Properties
Molecular Weight: 174.308 g/mol	logS: -1.54616	SlogP: 0.8994	Reactive groups: 0

Topological Properties
Globularity: 0.0891741	Sterimol/B1: 2.39933	Sterimol/B2: 2.92469	Sterimol/B3: 2.98039
Sterimol/B4: 8.93479	Sterimol/L: 12.4259

Surface and Volume Properties
Accessible surface: 446.828	Positive charged surface: 361.853	Negative charged surface: 84.9746	Volume: 210.375
Hydrophobic surface: 331.133	Hydrophilic surface: 115.695

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02342745
NCID-ZINC01717257